Navigation

HEAS Data Platform · Materials Science Database

Cu3Au2

Alexandria ALEX

Alex-ID: agm012907367 · Space group: P-1 (#2)

Basic Information

Formula
Cu3Au2
Alex-ID
agm012907367
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.13
ų
Cell a
4.6525
Å
Cell b
5.4516
Å
Cell c
6.2413
Å
α angle
76.31
°
β angle
74.29
°
γ angle
75.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Au2
Cu
6.00 · 60.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
0.0062
eV/atom
Corrected total energy
-38.0075
eV
Raw total energy
-38.0075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
3.2208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_169_spg15

Decomposition

Cu2Au5 Cu

Computed at

2025-02-01 23:52:35

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012907367).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012907367
data_agm012907367
_cell_length_a     4.65249
_cell_length_b     5.45160
_cell_length_c     6.24132
_cell_angle_alpha  76.31018
_cell_angle_beta   74.29201
_cell_angle_gamma  75.57477
_cell_volume       145.13397
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu1 Cu 0.70485 0.79754 0.60571 1.00000
  Cu2 Cu 0.90297 0.59666 0.19300 1.00000
  Cu3 Cu 0.09703 0.40334 0.80700 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
  Cu5 Cu 0.29515 0.20246 0.39429 1.00000
  Cu6 Cu 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.30404 0.69593 0.38786 1.00000
  Au2 Au 0.88464 0.10922 0.19833 1.00000
  Au3 Au 0.69596 0.30407 0.61214 1.00000
  Au4 Au 0.11536 0.89078 0.80167 1.00000
Get direct link